sodium [(1Z,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-[2,5-bis(oxidanyl)phenyl]-6-methyl-octa-1,6-dienyl] sulfate

Systemtic Name: sodium [(1Z,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-[2,5-bis(oxidanyl)phenyl]-6-methyl-octa-1,6-dienyl] sulfate Openeye Name: sodium [(1Z,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-6-methyl-octa-1,6-dienyl] sulfate CAS Name: sodium [(1Z,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-6-methylocta-1,6-dienyl] sulfate IUPAC Name: sodium [(1Z,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-6-methylocta-1,6-dienyl] sulfate Traditional Name: sodium [(1Z,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-6-methyl-octa-1,6-dienyl] sulfate Formula: C31H45NaO6S MolecularWeight: 568.74017

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CCC2C(CCCC2(C1CCC(=COS(=O)(=O)[O-])CCCC(=CCC3=C(C=CC(=C3)O)O)C)C)(C)C.[Na+]

Isomeric SMILES

CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C\OS(=O)(=O)[O-])/CCC/C(=C/CC3=C(C=CC(=C3)O)O)/C)(CCCC2(C)C)C.[Na+]

InChI

InChI=1S/C31H46O6S.Na/c1-22(10-13-25-20-26(32)14-16-28(25)33)8-6-9-24(21-37-38(34,35)36)12-15-27-23(2)11-17-29-30(3,4)18-7-19-31(27,29)5;/h10-11,14,16,20-21,27,29,32-33H,6-9,12-13,15,17-19H2,1-5H3,(H,34,35,36);/q;+1/p-1/b22-10+,24-21-;/t27-,29-,31+;/m0./s1